BARUSIBAN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Protein
Molecule Category: UNKNOWN
UNII: UX33I93GLS

Structure
InChI Key UGNGRKKDUVKQDF-IHOMMZCZSA-N
Smile CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCSCC[C@@H](C(=O)N(C)[C@H](CO)CCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@H](C)CC)NC1=O
InChI
InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H63N9O8S
Molecular Weight 830.07
AlogP 0.19
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 270.94
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 58.0

Pharmacology

Action Mechanism of Action Reference
ANTAGONIST Oxytocin receptor antagonist PubMed PubMed Wikipedia

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infertility 2 D007246 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 285571-64-4
ChEMBL CHEMBL2218898
DrugBank DB12292
FDA SRS UX33I93GLS
Guide to Pharmacology 10890
PubChem 9832431
SureChEMBL SCHEMBL18732840
ZINC ZINC000085537120
CONTENTS